5-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase ID: 726501
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cnc(N(C)C)cc2)CC1)Cc1ccccc1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCC(CC1)c1[nH]ncc1Cc1ccccc1)C
• InChI: InChI=1S/C23H29N5/c1-27(2)22-9-8-19(15-24-22)17-28-12-10-20(11-13-28)23-21(16-25-26-23)14-18-6-4-3-5-7-18/h3-9,15-16,20H,10-14,17H2,1-2H3,(H,25,26)
• InChIKey: WPJTTXKCGCOLBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC Traditional name: 5-{[4-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• Synonyms: 5-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.59
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.12

JChem

• Molar Refractivity: 117.3506 cm^3
• Polarizability: 43.799435 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.066057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1145036
• LogD (pH = 7.4): 2.9020872
• Log P: 3.9086862